CID 3046321

Brn 0680355

Structural Information

Molecular Formula
C9H12Cl2N4O3
SMILES
CN1C=NC(=C1C(=O)N(CCCl)CCCl)[N+](=O)[O-]
InChI
InChI=1S/C9H12Cl2N4O3/c1-13-6-12-8(15(17)18)7(13)9(16)14(4-2-10)5-3-11/h6H,2-5H2,1H3
InChIKey
IKROBQAQTVEOQA-UHFFFAOYSA-N
Compound name
N,N-bis(2-chloroethyl)-3-methyl-5-nitroimidazole-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

294.02866 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.03594 163.5
[M+Na]+ 317.01788 170.7
[M-H]- 293.02138 165.0
[M+NH4]+ 312.06248 178.6
[M+K]+ 332.99182 163.9
[M+H-H2O]+ 277.02592 161.4
[M+HCOO]- 339.02686 178.2
[M+CH3COO]- 353.04251 197.9
[M+Na-2H]- 315.00333 166.5
[M]+ 294.02811 167.4
[M]- 294.02921 167.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.